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CHEMBLOCK-ZINC02941027

MMsINC code: MMs00534571

Type: Neutral
Formula: C20H25NO2
SMILES:   O(CCCC)c1ccc(cc1)C(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C20H25NO2/c1-3-4-14-23-19-12-10-18(11-13-19)20(22)21-15-16(2)17-8-6-5-7-9-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.65673  SlogP: 4.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254739  Sterimol/B1: 2.53499  Sterimol/B2: 3.59228  Sterimol/B3: 3.61925
  Sterimol/B4: 6.47229  Sterimol/L: 21.3958 
 
 Surface and Volume Properties
  Accessible surface: 635.284  Positive charged surface: 403.184  Negative charged surface: 232.101  Volume: 333.125
  Hydrophobic surface: 548.321  Hydrophilic surface: 86.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.